oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone

C21H25N3O5 — CID 655471

IUPACoxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C19H23N3O.C2H2O4/c23-19(18-9-4-10-20-16-18)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17;3-1(4)2(5)6/h1-4,6-7,9-10,16H,5,8,11-15H2;(H,3,4)(H,5,6)
InChIKeyNXYAOBXJYPLGLH-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.63
Rot. Bonds5

About oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone

oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 655471) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Nameoxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID655471
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameoxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C19H23N3O.C2H2O4/c23-19(18-9-4-10-20-16-18)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17;3-1(4)2(5)6/h1-4,6-7,9-10,16H,5,8,11-15H2;(H,3,4)(H,5,6)
InChIKeyNXYAOBXJYPLGLH-UHFFFAOYSA-N
XLogP1.63
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone (CID 655471) is oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone is O=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is NXYAOBXJYPLGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.C2H2O4/c23-19(18-9-4-10-20-16-18)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17;3-1(4)2(5)6/h1-4,6-7,9-10,16H,5,8,11-15H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone?
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 399.45 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 655471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).